| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1Cl)S(=O)(=O)NNC(=O)NC(C)C |
| Molar mass | 305.06009 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85101 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.297291 |
| InChI | InChI=1/C11H16ClN3O3S/c1-7(2)13-11(16)14-15-19(17,18)10-6-4-5-9(12)8(10)3/h4-7H,1-3H3,(H2,13,14,16)(H,15,17,18)/f/h13-15H |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1670.419477 |
| Input SMILES | CC(NC(=O)NNS(=O)(=O)c1cccc(c1C)Cl)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C11H16ClN3O3S/c1-7(2)13-11(16)14-15-19(17,18)10-6-4-5-9(12)8(10)3/h4-7H,1-3H3,(H2,13,14,16)(H,15,17,18) |
| Total Energy | -1670.400901 |
| Entropy | 2.285561D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1670.399957 |
| Standard InChI Key | InChIKey=MWBWPRZDZSUWDT-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](Cl)[CH][CH][CH][C]1[S]([O])(=O)NNC(=O)NC(C)C |
| SMILES | CC([NH][C](=O)NN[S@]([O])(=O)[C]1[CH][CH][CH][C]([C]1C)Cl)C |
| Gibbs energy | -1670.468101 |
| Thermal correction to Energy | 0.315867 |
| Thermal correction to Enthalpy | 0.316811 |
| Thermal correction to Gibbs energy | 0.248668 |
